4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

C23H40O5 — CID 140622794

IUPAC4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCCCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C23H40O5/c1-2-3-4-5-6-9-18(24)12-14-19-20-13-11-17(8-7-10-23(26)27)16-28-22(20)15-21(19)25/h12,14,17-22,24-25H,2-11,13,15-16H2,1H3,(H,26,27)/b14-12+/t17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyVFKOQTYRMGDHDC-FXNTYJHESA-N
MW396.57 g/mol
LogP4.31
Rot. Bonds12

About 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (PubChem CID 140622794) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
PubChem CID140622794
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCCCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C23H40O5/c1-2-3-4-5-6-9-18(24)12-14-19-20-13-11-17(8-7-10-23(26)27)16-28-22(20)15-21(19)25/h12,14,17-22,24-25H,2-11,13,15-16H2,1H3,(H,26,27)/b14-12+/t17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyVFKOQTYRMGDHDC-FXNTYJHESA-N
XLogP4.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622834
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749130
6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
CID 68749852
(5S)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoic acid
CID 153483902
(5R)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126613
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68747723
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (CID 140622794) is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is CCCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The InChIKey is VFKOQTYRMGDHDC-FXNTYJHESA-N. The full InChI is InChI=1S/C23H40O5/c1-2-3-4-5-6-9-18(24)12-14-19-20-13-11-17(8-7-10-23(26)27)16-28-22(20)15-21(19)25/h12,14,17-22,24-25H,2-11,13,15-16H2,1H3,(H,26,27)/b14-12+/t17-,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is sourced from PubChem (CID 140622794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).